MMsINC Database Search


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MMsINC code: MMs00875511

Type: Neutral
Formula: C₂₃H₂₂ClNO₃

SMILES:

Clc1ccccc1CN1Cc2c(OC1)c(c1OC(=O)C3=C(CCCC3)c1c2)C

InChI:

InChI=1/C23H22ClNO3/c1-14-21-16(12-25(13-27-21)11-15-6-2-5-9-20(15)24)10-19-17-7-3-4-8-18(17)23(26)28-22(14)19/h2,5-6,9-10H,3-4,7-8,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7182 kcal/mol

Physical Properties
Molecular Weight: 395.886 g/mol	logS: -6.48558	SlogP: 5.77992	Reactive groups: 0

Topological Properties
Globularity: 0.0505243	Sterimol/B1: 1.97297	Sterimol/B2: 3.45566	Sterimol/B3: 4.44234
Sterimol/B4: 8.03185	Sterimol/L: 18.4

Surface and Volume Properties
Accessible surface: 632.269	Positive charged surface: 400.887	Negative charged surface: 231.382	Volume: 367.125
Hydrophobic surface: 556.232	Hydrophilic surface: 76.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.